Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Mg MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 hcp [3.94600000474602, 6.4437910244318335] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:25:39 -455.823707 0.8270 MDMin: 1 10:25:39 -455.879876 0.7584 MDMin: 2 10:25:40 -456.014314 0.5707 MDMin: 3 10:25:41 -456.149763 0.3213 MDMin: 4 10:25:41 -456.232642 0.1641 MDMin: 5 10:25:41 -456.270103 0.1218 MDMin: 6 10:25:42 -456.285350 0.0708 MDMin: 7 10:25:42 -456.292038 0.0585 MDMin: 8 10:25:43 -456.294032 0.0709 MDMin: 9 10:25:44 -456.294421 0.0461 MDMin: 10 10:25:45 -456.294883 0.0232 MDMin: 11 10:25:45 -456.295471 0.0194 MDMin: 12 10:25:45 -456.296100 0.0179 MDMin: 13 10:25:46 -456.296762 0.0137 MDMin: 14 10:25:46 -456.297424 0.0108 MDMin: 15 10:25:46 -456.298028 0.0261 MDMin: 16 10:25:46 -456.298437 0.0649 MDMin: 17 10:25:47 -456.298495 0.0331 MDMin: 18 10:25:47 -456.298599 0.0065 MDMin: 19 10:25:47 -456.298708 0.0059 MDMin: 20 10:25:48 -456.298847 0.0057 MDMin: 21 10:25:49 -456.298994 0.0055 MDMin: 22 10:25:49 -456.299156 0.0053 MDMin: 23 10:25:50 -456.299320 0.0051 MDMin: 24 10:25:50 -456.299481 0.0098 MDMin: 25 10:25:51 -456.299609 0.0222 MDMin: 26 10:25:52 -456.299654 0.0047 MDMin: 27 10:25:52 -456.299694 0.0039 MDMin: 28 10:25:53 -456.299747 0.0039 MDMin: 29 10:25:53 -456.299803 0.0038 MDMin: 30 10:25:54 -456.299870 0.0038 MDMin: 31 10:25:54 -456.299938 0.0037 MDMin: 32 10:25:55 -456.300012 0.0037 MDMin: 33 10:25:56 -456.300082 0.0052 MDMin: 34 10:25:56 -456.300145 0.0101 MDMin: 35 10:25:57 -456.300176 0.0065 MDMin: 36 10:25:58 -456.300196 0.0030 MDMin: 37 10:25:59 -456.300219 0.0030 MDMin: 38 10:26:00 -456.300247 0.0030 MDMin: 39 10:26:01 -456.300280 0.0030 MDMin: 40 10:26:02 -456.300314 0.0030 MDMin: 41 10:26:02 -456.300352 0.0030 MDMin: 42 10:26:03 -456.300389 0.0030 MDMin: 43 10:26:04 -456.300428 0.0032 MDMin: 44 10:26:05 -456.300458 0.0058 MDMin: 45 10:26:06 -456.300480 0.0053 MDMin: 46 10:26:07 -456.300493 0.0028 MDMin: 47 10:26:08 -456.300507 0.0024 MDMin: 48 10:26:10 -456.300523 0.0027 MDMin: 49 10:26:11 -456.300540 0.0025 MDMin: 50 10:26:11 -456.300560 0.0026 MDMin: 51 10:26:12 -456.300579 0.0026 MDMin: 52 10:26:13 -456.300601 0.0026 MDMin: 53 10:26:13 -456.300619 0.0026 MDMin: 54 10:26:14 -456.300639 0.0026 MDMin: 55 10:26:15 -456.300650 0.0032 MDMin: 56 10:26:16 -456.300666 0.0026 MDMin: 57 10:26:17 -456.300676 0.0024 MDMin: 58 10:26:18 -456.300687 0.0022 MDMin: 59 10:26:19 -456.300696 0.0023 MDMin: 60 10:26:20 -456.300708 0.0017 MDMin: 61 10:26:21 -456.300716 0.0026 MDMin: 62 10:26:22 -456.300732 0.0018 MDMin: 63 10:26:23 -456.300740 0.0026 MDMin: 64 10:26:24 -456.300754 0.0025 MDMin: 65 10:26:25 -456.300763 0.0030 MDMin: 66 10:26:26 -456.300771 0.0019 MDMin: 67 10:26:28 -456.300776 0.0023 MDMin: 68 10:26:30 -456.300783 0.0020 MDMin: 69 10:26:31 -456.300788 0.0022 MDMin: 70 10:26:32 -456.300795 0.0021 MDMin: 71 10:26:33 -456.300801 0.0022 MDMin: 72 10:26:33 -456.300807 0.0021 MDMin: 73 10:26:34 -456.300814 0.0022 MDMin: 74 10:26:35 -456.300819 0.0021 MDMin: 75 10:26:36 -456.300826 0.0021 MDMin: 76 10:26:36 -456.300829 0.0021 MDMin: 77 10:26:37 -456.300836 0.0016 MDMin: 78 10:26:38 -456.300838 0.0024 MDMin: 79 10:26:39 -456.300848 0.0017 MDMin: 80 10:26:41 -456.300849 0.0023 MDMin: 81 10:26:42 -456.300858 0.0016 MDMin: 82 10:26:43 -456.300862 0.0024 MDMin: 83 10:26:44 -456.300870 0.0019 MDMin: 84 10:26:45 -456.300872 0.0021 MDMin: 85 10:26:46 -456.300877 0.0019 MDMin: 86 10:26:48 -456.300879 0.0020 MDMin: 87 10:26:49 -456.300882 0.0019 MDMin: 88 10:26:50 -456.300884 0.0020 MDMin: 89 10:26:51 -456.300886 0.0019 MDMin: 90 10:26:52 -456.300889 0.0020 MDMin: 91 10:26:53 -456.300890 0.0019 MDMin: 92 10:26:54 -456.300893 0.0019 MDMin: 93 10:26:55 -456.300894 0.0019 MDMin: 94 10:26:56 -456.300897 0.0016 MDMin: 95 10:26:56 -456.300897 0.0022 MDMin: 96 10:26:57 -456.300901 0.0018 MDMin: 97 10:26:58 -456.300901 0.0021 MDMin: 98 10:26:59 -456.300905 0.0017 MDMin: 99 10:26:59 -456.300906 0.0022 MDMin: 100 10:27:00 -456.300910 0.0017 MDMin: 101 10:27:01 -456.300911 0.0020 MDMin: 102 10:27:02 -456.300913 0.0017 MDMin: 103 10:27:04 -456.300913 0.0019 MDMin: 104 10:27:05 -456.300916 0.0017 MDMin: 105 10:27:06 -456.300916 0.0019 MDMin: 106 10:27:07 -456.300918 0.0017 MDMin: 107 10:27:09 -456.300918 0.0019 MDMin: 108 10:27:09 -456.300919 0.0017 MDMin: 109 10:27:10 -456.300920 0.0018 MDMin: 110 10:27:11 -456.300921 0.0017 MDMin: 111 10:27:12 -456.300922 0.0018 MDMin: 112 10:27:13 -456.300923 0.0017 MDMin: 113 10:27:14 -456.300924 0.0018 MDMin: 114 10:27:16 -456.300924 0.0017 MDMin: 115 10:27:16 -456.300926 0.0016 MDMin: 116 10:27:17 -456.300925 0.0020 MDMin: 117 10:27:19 -456.300928 0.0018 MDMin: 118 10:27:20 -456.300928 0.0019 MDMin: 119 10:27:21 -456.300930 0.0016 MDMin: 120 10:27:21 -456.300930 0.0020 MDMin: 121 10:27:23 -456.300933 0.0016 MDMin: 122 10:27:24 -456.300932 0.0019 MDMin: 123 10:27:25 -456.300934 0.0016 MDMin: 124 10:27:26 -456.300934 0.0019 MDMin: 125 10:27:27 -456.300935 0.0016 MDMin: 126 10:27:28 -456.300935 0.0018 MDMin: 127 10:27:30 -456.300936 0.0016 MDMin: 128 10:27:31 -456.300936 0.0018 MDMin: 129 10:27:31 -456.300937 0.0017 MDMin: 130 10:27:32 -456.300937 0.0018 MDMin: 131 10:27:33 -456.300938 0.0017 MDMin: 132 10:27:35 -456.300939 0.0018 MDMin: 133 10:27:36 -456.300939 0.0017 MDMin: 134 10:27:37 -456.300940 0.0018 MDMin: 135 10:27:38 -456.300940 0.0017 MDMin: 136 10:27:39 -456.300941 0.0018 MDMin: 137 10:27:39 -456.300941 0.0017 MDMin: 138 10:27:40 -456.300942 0.0015 MDMin: 139 10:27:41 -456.300941 0.0019 MDMin: 140 10:27:42 -456.300943 0.0018 MDMin: 141 10:27:43 -456.300943 0.0018 MDMin: 142 10:27:44 -456.300944 0.0016 MDMin: 143 10:27:44 -456.300944 0.0019 MDMin: 144 10:27:45 -456.300946 0.0015 MDMin: 145 10:27:46 -456.300945 0.0018 MDMin: 146 10:27:47 -456.300946 0.0016 MDMin: 147 10:27:47 -456.300946 0.0018 MDMin: 148 10:27:48 -456.300947 0.0016 MDMin: 149 10:27:48 -456.300947 0.0018 MDMin: 150 10:27:49 -456.300948 0.0016 MDMin: 151 10:27:50 -456.300948 0.0018 MDMin: 152 10:27:51 -456.300948 0.0016 MDMin: 153 10:27:51 -456.300948 0.0018 MDMin: 154 10:27:52 -456.300949 0.0016 MDMin: 155 10:27:53 -456.300949 0.0017 MDMin: 156 10:27:54 -456.300949 0.0016 MDMin: 157 10:27:54 -456.300950 0.0017 MDMin: 158 10:27:55 -456.300950 0.0016 MDMin: 159 10:27:55 -456.300950 0.0017 MDMin: 160 10:27:56 -456.300950 0.0016 MDMin: 161 10:27:57 -456.300951 0.0015 MDMin: 162 10:27:57 -456.300950 0.0019 MDMin: 163 10:27:58 -456.300952 0.0017 MDMin: 164 10:27:59 -456.300952 0.0017 MDMin: 165 10:28:00 -456.300953 0.0016 MDMin: 166 10:28:00 -456.300952 0.0019 MDMin: 167 10:28:01 -456.300954 0.0017 MDMin: 168 10:28:01 -456.300953 0.0017 MDMin: 169 10:28:01 -456.300954 0.0016 MDMin: 170 10:28:02 -456.300954 0.0018 MDMin: 171 10:28:02 -456.300955 0.0015 MDMin: 172 10:28:03 -456.300955 0.0018 MDMin: 173 10:28:03 -456.300955 0.0015 MDMin: 174 10:28:04 -456.300955 0.0018 MDMin: 175 10:28:04 -456.300956 0.0016 MDMin: 176 10:28:04 -456.300956 0.0017 MDMin: 177 10:28:05 -456.300956 0.0016 MDMin: 178 10:28:06 -456.300956 0.0017 MDMin: 179 10:28:06 -456.300957 0.0016 MDMin: 180 10:28:06 -456.300957 0.0017 MDMin: 181 10:28:07 -456.300957 0.0016 MDMin: 182 10:28:08 -456.300957 0.0017 MDMin: 183 10:28:08 -456.300957 0.0016 MDMin: 184 10:28:09 -456.300958 0.0015 MDMin: 185 10:28:09 -456.300957 0.0019 MDMin: 186 10:28:10 -456.300958 0.0017 MDMin: 187 10:28:10 -456.300958 0.0017 MDMin: 188 10:28:11 -456.300959 0.0016 MDMin: 189 10:28:11 -456.300959 0.0018 MDMin: 190 10:28:11 -456.300959 0.0017 MDMin: 191 10:28:12 -456.300959 0.0017 MDMin: 192 10:28:12 -456.300960 0.0016 MDMin: 193 10:28:12 -456.300960 0.0018 MDMin: 194 10:28:12 -456.300961 0.0015 MDMin: 195 10:28:13 -456.300960 0.0018 MDMin: 196 10:28:13 -456.300961 0.0015 MDMin: 197 10:28:13 -456.300961 0.0017 MDMin: 198 10:28:14 -456.300961 0.0015 MDMin: 199 10:28:14 -456.300961 0.0017 MDMin: 200 10:28:15 -456.300961 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 456.294753 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0667851889331814 Migration Energy: 0.79846201276888 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:28:17 -790.704018 0.8266 MDMin: 1 10:28:18 -790.760160 0.7581 MDMin: 2 10:28:18 -790.894552 0.5705 MDMin: 3 10:28:18 -791.030010 0.3213 MDMin: 4 10:28:19 -791.113033 0.1644 MDMin: 5 10:28:19 -791.150901 0.1221 MDMin: 6 10:28:20 -791.166532 0.0712 MDMin: 7 10:28:20 -791.173351 0.0587 MDMin: 8 10:28:21 -791.175438 0.0702 MDMin: 9 10:28:21 -791.175869 0.0434 MDMin: 10 10:28:22 -791.176361 0.0234 MDMin: 11 10:28:22 -791.177018 0.0198 MDMin: 12 10:28:23 -791.177722 0.0181 MDMin: 13 10:28:23 -791.178465 0.0138 MDMin: 14 10:28:23 -791.179224 0.0114 MDMin: 15 10:28:24 -791.179918 0.0257 MDMin: 16 10:28:24 -791.180406 0.0652 MDMin: 17 10:28:25 -791.180476 0.0303 MDMin: 18 10:28:25 -791.180596 0.0070 MDMin: 19 10:28:25 -791.180735 0.0060 MDMin: 20 10:28:26 -791.180901 0.0054 MDMin: 21 10:28:26 -791.181083 0.0052 MDMin: 22 10:28:26 -791.181279 0.0049 MDMin: 23 10:28:27 -791.181476 0.0049 MDMin: 24 10:28:27 -791.181672 0.0070 MDMin: 25 10:28:28 -791.181829 0.0151 MDMin: 26 10:28:28 -791.181900 0.0098 MDMin: 27 10:28:28 -791.181939 0.0038 MDMin: 28 10:28:29 -791.181983 0.0036 MDMin: 29 10:28:29 -791.182040 0.0037 MDMin: 30 10:28:30 -791.182099 0.0036 MDMin: 31 10:28:30 -791.182168 0.0036 MDMin: 32 10:28:31 -791.182236 0.0036 MDMin: 33 10:28:31 -791.182309 0.0036 MDMin: 34 10:28:32 -791.182372 0.0061 MDMin: 35 10:28:32 -791.182421 0.0085 MDMin: 36 10:28:33 -791.182439 0.0028 MDMin: 37 10:28:33 -791.182461 0.0030 MDMin: 38 10:28:34 -791.182487 0.0029 MDMin: 39 10:28:34 -791.182517 0.0029 MDMin: 40 10:28:35 -791.182549 0.0029 MDMin: 41 10:28:35 -791.182583 0.0030 MDMin: 42 10:28:36 -791.182619 0.0030 MDMin: 43 10:28:36 -791.182653 0.0029 MDMin: 44 10:28:37 -791.182685 0.0045 MDMin: 45 10:28:37 -791.182703 0.0040 MDMin: 46 10:28:37 -791.182718 0.0021 MDMin: 47 10:28:38 -791.182730 0.0028 MDMin: 48 10:28:38 -791.182749 0.0024 MDMin: 49 10:28:38 -791.182765 0.0027 MDMin: 50 10:28:39 -791.182786 0.0025 MDMin: 51 10:28:39 -791.182805 0.0026 MDMin: 52 10:28:39 -791.182825 0.0026 MDMin: 53 10:28:40 -791.182845 0.0026 MDMin: 54 10:28:40 -791.182861 0.0027 MDMin: 55 10:28:41 -791.182877 0.0025 MDMin: 56 10:28:41 -791.182887 0.0023 MDMin: 57 10:28:41 -791.182900 0.0023 MDMin: 58 10:28:42 -791.182909 0.0023 MDMin: 59 10:28:42 -791.182924 0.0017 MDMin: 60 10:28:42 -791.182933 0.0027 MDMin: 61 10:28:43 -791.182952 0.0022 MDMin: 62 10:28:43 -791.182961 0.0025 MDMin: 63 10:28:43 -791.182976 0.0023 MDMin: 64 10:28:44 -791.182985 0.0023 MDMin: 65 10:28:44 -791.182996 0.0022 MDMin: 66 10:28:45 -791.183004 0.0023 MDMin: 67 10:28:45 -791.183013 0.0022 MDMin: 68 10:28:45 -791.183021 0.0022 MDMin: 69 10:28:45 -791.183028 0.0022 MDMin: 70 10:28:46 -791.183037 0.0022 MDMin: 71 10:28:46 -791.183044 0.0022 MDMin: 72 10:28:46 -791.183054 0.0022 MDMin: 73 10:28:47 -791.183059 0.0022 MDMin: 74 10:28:47 -791.183069 0.0016 MDMin: 75 10:28:47 -791.183073 0.0026 MDMin: 76 10:28:48 -791.183086 0.0020 MDMin: 77 10:28:48 -791.183090 0.0023 MDMin: 78 10:28:48 -791.183099 0.0021 MDMin: 79 10:28:49 -791.183103 0.0022 MDMin: 80 10:28:49 -791.183111 0.0021 MDMin: 81 10:28:49 -791.183115 0.0022 MDMin: 82 10:28:50 -791.183121 0.0021 MDMin: 83 10:28:50 -791.183126 0.0021 MDMin: 84 10:28:50 -791.183130 0.0021 MDMin: 85 10:28:50 -791.183136 0.0021 MDMin: 86 10:28:51 -791.183138 0.0020 MDMin: 87 10:28:51 -791.183144 0.0016 MDMin: 88 10:28:52 -791.183145 0.0024 MDMin: 89 10:28:52 -791.183154 0.0017 MDMin: 90 10:28:52 -791.183154 0.0023 MDMin: 91 10:28:53 -791.183162 0.0016 MDMin: 92 10:28:53 -791.183166 0.0024 MDMin: 93 10:28:54 -791.183173 0.0019 MDMin: 94 10:28:54 -791.183175 0.0021 MDMin: 95 10:28:54 -791.183179 0.0019 MDMin: 96 10:28:55 -791.183182 0.0021 MDMin: 97 10:28:55 -791.183184 0.0019 MDMin: 98 10:28:55 -791.183187 0.0020 MDMin: 99 10:28:56 -791.183189 0.0019 MDMin: 100 10:28:56 -791.183192 0.0020 MDMin: 101 10:28:57 -791.183193 0.0019 MDMin: 102 10:28:57 -791.183196 0.0016 MDMin: 103 10:28:57 -791.183196 0.0023 MDMin: 104 10:28:58 -791.183201 0.0017 MDMin: 105 10:28:58 -791.183201 0.0021 MDMin: 106 10:28:58 -791.183205 0.0018 MDMin: 107 10:28:59 -791.183205 0.0020 MDMin: 108 10:28:59 -791.183208 0.0018 MDMin: 109 10:29:00 -791.183209 0.0020 MDMin: 110 10:29:00 -791.183211 0.0018 MDMin: 111 10:29:00 -791.183212 0.0019 MDMin: 112 10:29:01 -791.183213 0.0018 MDMin: 113 10:29:01 -791.183215 0.0019 MDMin: 114 10:29:01 -791.183216 0.0018 MDMin: 115 10:29:02 -791.183218 0.0019 MDMin: 116 10:29:02 -791.183218 0.0018 MDMin: 117 10:29:03 -791.183220 0.0016 MDMin: 118 10:29:03 -791.183220 0.0021 MDMin: 119 10:29:03 -791.183224 0.0018 MDMin: 120 10:29:04 -791.183223 0.0020 MDMin: 121 10:29:04 -791.183226 0.0016 MDMin: 122 10:29:04 -791.183227 0.0021 MDMin: 123 10:29:05 -791.183230 0.0017 MDMin: 124 10:29:05 -791.183230 0.0020 MDMin: 125 10:29:06 -791.183232 0.0017 MDMin: 126 10:29:06 -791.183232 0.0019 MDMin: 127 10:29:06 -791.183233 0.0017 MDMin: 128 10:29:07 -791.183234 0.0019 MDMin: 129 10:29:07 -791.183235 0.0017 MDMin: 130 10:29:08 -791.183236 0.0019 MDMin: 131 10:29:08 -791.183236 0.0017 MDMin: 132 10:29:08 -791.183238 0.0015 MDMin: 133 10:29:09 -791.183237 0.0021 MDMin: 134 10:29:09 -791.183240 0.0018 MDMin: 135 10:29:09 -791.183239 0.0019 MDMin: 136 10:29:10 -791.183241 0.0016 MDMin: 137 10:29:10 -791.183242 0.0021 MDMin: 138 10:29:11 -791.183244 0.0016 MDMin: 139 10:29:11 -791.183244 0.0019 MDMin: 140 10:29:11 -791.183245 0.0016 MDMin: 141 10:29:12 -791.183245 0.0019 MDMin: 142 10:29:12 -791.183246 0.0017 MDMin: 143 10:29:12 -791.183246 0.0019 MDMin: 144 10:29:12 -791.183247 0.0017 MDMin: 145 10:29:13 -791.183248 0.0018 MDMin: 146 10:29:13 -791.183248 0.0017 MDMin: 147 10:29:14 -791.183249 0.0018 MDMin: 148 10:29:14 -791.183248 0.0017 MDMin: 149 10:29:14 -791.183250 0.0015 MDMin: 150 10:29:15 -791.183249 0.0020 MDMin: 151 10:29:15 -791.183251 0.0018 MDMin: 152 10:29:15 -791.183250 0.0019 MDMin: 153 10:29:16 -791.183252 0.0016 MDMin: 154 10:29:16 -791.183252 0.0020 MDMin: 155 10:29:16 -791.183254 0.0016 MDMin: 156 10:29:17 -791.183254 0.0019 MDMin: 157 10:29:17 -791.183254 0.0016 MDMin: 158 10:29:17 -791.183254 0.0019 MDMin: 159 10:29:18 -791.183255 0.0016 MDMin: 160 10:29:18 -791.183255 0.0018 MDMin: 161 10:29:19 -791.183255 0.0016 MDMin: 162 10:29:19 -791.183256 0.0018 MDMin: 163 10:29:19 -791.183256 0.0017 MDMin: 164 10:29:20 -791.183257 0.0015 MDMin: 165 10:29:20 -791.183256 0.0020 MDMin: 166 10:29:20 -791.183258 0.0018 MDMin: 167 10:29:21 -791.183257 0.0018 MDMin: 168 10:29:21 -791.183258 0.0016 MDMin: 169 10:29:22 -791.183258 0.0020 MDMin: 170 10:29:22 -791.183260 0.0016 MDMin: 171 10:29:22 -791.183259 0.0019 MDMin: 172 10:29:22 -791.183260 0.0016 MDMin: 173 10:29:23 -791.183260 0.0019 MDMin: 174 10:29:23 -791.183261 0.0016 MDMin: 175 10:29:24 -791.183261 0.0018 MDMin: 176 10:29:24 -791.183261 0.0016 MDMin: 177 10:29:24 -791.183261 0.0018 MDMin: 178 10:29:25 -791.183261 0.0016 MDMin: 179 10:29:25 -791.183262 0.0018 MDMin: 180 10:29:25 -791.183262 0.0016 MDMin: 181 10:29:25 -791.183262 0.0018 MDMin: 182 10:29:26 -791.183262 0.0016 MDMin: 183 10:29:26 -791.183263 0.0015 MDMin: 184 10:29:26 -791.183262 0.0020 MDMin: 185 10:29:26 -791.183263 0.0018 MDMin: 186 10:29:26 -791.183263 0.0018 MDMin: 187 10:29:27 -791.183264 0.0016 MDMin: 188 10:29:27 -791.183264 0.0019 MDMin: 189 10:29:27 -791.183265 0.0015 MDMin: 190 10:29:27 -791.183264 0.0019 MDMin: 191 10:29:28 -791.183265 0.0016 MDMin: 192 10:29:28 -791.183265 0.0018 MDMin: 193 10:29:28 -791.183265 0.0016 MDMin: 194 10:29:28 -791.183265 0.0018 MDMin: 195 10:29:29 -791.183265 0.0016 MDMin: 196 10:29:29 -791.183266 0.0018 MDMin: 197 10:29:29 -791.183266 0.0016 MDMin: 198 10:29:29 -791.183266 0.0018 MDMin: 199 10:29:29 -791.183266 0.0016 MDMin: 200 10:29:30 -791.183267 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 791.177140 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0665802989732356 Migration Energy: 0.7962800649082737 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:29:31 -1258.064108 0.8265 MDMin: 1 10:29:32 -1258.120247 0.7580 MDMin: 2 10:29:32 -1258.254633 0.5704 MDMin: 3 10:29:32 -1258.390090 0.3213 MDMin: 4 10:29:32 -1258.473122 0.1645 MDMin: 5 10:29:33 -1258.511041 0.1222 MDMin: 6 10:29:33 -1258.526823 0.0713 MDMin: 7 10:29:33 -1258.533742 0.0588 MDMin: 8 10:29:34 -1258.535858 0.0703 MDMin: 9 10:29:34 -1258.536291 0.0435 MDMin: 10 10:29:34 -1258.536790 0.0235 MDMin: 11 10:29:34 -1258.537458 0.0199 MDMin: 12 10:29:35 -1258.538169 0.0182 MDMin: 13 10:29:35 -1258.538935 0.0140 MDMin: 14 10:29:35 -1258.539717 0.0115 MDMin: 15 10:29:36 -1258.540454 0.0242 MDMin: 16 10:29:36 -1258.541007 0.0638 MDMin: 17 10:29:36 -1258.541121 0.0140 MDMin: 18 10:29:37 -1258.541288 0.0076 MDMin: 19 10:29:37 -1258.541471 0.0060 MDMin: 20 10:29:37 -1258.541677 0.0058 MDMin: 21 10:29:37 -1258.541893 0.0071 MDMin: 22 10:29:38 -1258.542114 0.0126 MDMin: 23 10:29:38 -1258.542302 0.0209 MDMin: 24 10:29:38 -1258.542424 0.0173 MDMin: 25 10:29:39 -1258.542487 0.0039 MDMin: 26 10:29:39 -1258.542569 0.0039 MDMin: 27 10:29:39 -1258.542654 0.0038 MDMin: 28 10:29:39 -1258.542759 0.0038 MDMin: 29 10:29:40 -1258.542862 0.0038 MDMin: 30 10:29:40 -1258.542978 0.0038 MDMin: 31 10:29:40 -1258.543081 0.0077 MDMin: 32 10:29:41 -1258.543175 0.0166 MDMin: 33 10:29:41 -1258.543208 0.0046 MDMin: 34 10:29:41 -1258.543235 0.0032 MDMin: 35 10:29:41 -1258.543266 0.0029 MDMin: 36 10:29:42 -1258.543304 0.0031 MDMin: 37 10:29:42 -1258.543346 0.0030 MDMin: 38 10:29:42 -1258.543392 0.0031 MDMin: 39 10:29:43 -1258.543440 0.0031 MDMin: 40 10:29:43 -1258.543488 0.0031 MDMin: 41 10:29:43 -1258.543534 0.0042 MDMin: 42 10:29:43 -1258.543568 0.0067 MDMin: 43 10:29:44 -1258.543586 0.0025 MDMin: 44 10:29:44 -1258.543599 0.0027 MDMin: 45 10:29:44 -1258.543619 0.0026 MDMin: 46 10:29:45 -1258.543636 0.0026 MDMin: 47 10:29:45 -1258.543662 0.0026 MDMin: 48 10:29:45 -1258.543682 0.0027 MDMin: 49 10:29:45 -1258.543710 0.0027 MDMin: 50 10:29:46 -1258.543729 0.0027 MDMin: 51 10:29:46 -1258.543755 0.0028 MDMin: 52 10:29:46 -1258.543767 0.0036 MDMin: 53 10:29:47 -1258.543784 0.0022 MDMin: 54 10:29:47 -1258.543793 0.0024 MDMin: 55 10:29:47 -1258.543807 0.0023 MDMin: 56 10:29:47 -1258.543817 0.0024 MDMin: 57 10:29:48 -1258.543833 0.0024 MDMin: 58 10:29:48 -1258.543843 0.0024 MDMin: 59 10:29:48 -1258.543860 0.0017 MDMin: 60 10:29:49 -1258.543869 0.0027 MDMin: 61 10:29:49 -1258.543889 0.0018 MDMin: 62 10:29:49 -1258.543896 0.0026 MDMin: 63 10:29:50 -1258.543910 0.0021 MDMin: 64 10:29:50 -1258.543920 0.0024 MDMin: 65 10:29:50 -1258.543927 0.0020 MDMin: 66 10:29:50 -1258.543936 0.0023 MDMin: 67 10:29:51 -1258.543943 0.0021 MDMin: 68 10:29:51 -1258.543953 0.0023 MDMin: 69 10:29:51 -1258.543960 0.0022 MDMin: 70 10:29:52 -1258.543971 0.0016 MDMin: 71 10:29:52 -1258.543976 0.0026 MDMin: 72 10:29:52 -1258.543991 0.0017 MDMin: 73 10:29:52 -1258.543995 0.0025 MDMin: 74 10:29:53 -1258.544010 0.0016 MDMin: 75 10:29:53 -1258.544017 0.0026 MDMin: 76 10:29:53 -1258.544028 0.0020 MDMin: 77 10:29:54 -1258.544033 0.0022 MDMin: 78 10:29:54 -1258.544039 0.0020 MDMin: 79 10:29:54 -1258.544044 0.0022 MDMin: 80 10:29:54 -1258.544049 0.0020 MDMin: 81 10:29:55 -1258.544055 0.0021 MDMin: 82 10:29:55 -1258.544059 0.0021 MDMin: 83 10:29:55 -1258.544066 0.0021 MDMin: 84 10:29:56 -1258.544069 0.0021 MDMin: 85 10:29:56 -1258.544076 0.0015 MDMin: 86 10:29:56 -1258.544077 0.0025 MDMin: 87 10:29:56 -1258.544087 0.0017 MDMin: 88 10:29:57 -1258.544088 0.0024 MDMin: 89 10:29:57 -1258.544098 0.0016 MDMin: 90 10:29:57 -1258.544102 0.0025 MDMin: 91 10:29:58 -1258.544110 0.0019 MDMin: 92 10:29:58 -1258.544114 0.0022 MDMin: 93 10:29:58 -1258.544119 0.0020 MDMin: 94 10:29:58 -1258.544122 0.0021 MDMin: 95 10:29:59 -1258.544125 0.0020 MDMin: 96 10:29:59 -1258.544129 0.0020 MDMin: 97 10:29:59 -1258.544131 0.0020 MDMin: 98 10:30:00 -1258.544136 0.0020 MDMin: 99 10:30:00 -1258.544137 0.0019 MDMin: 100 10:30:00 -1258.544141 0.0015 MDMin: 101 10:30:00 -1258.544141 0.0023 MDMin: 102 10:30:01 -1258.544148 0.0018 MDMin: 103 10:30:01 -1258.544148 0.0021 MDMin: 104 10:30:01 -1258.544153 0.0018 MDMin: 105 10:30:02 -1258.544154 0.0020 MDMin: 106 10:30:02 -1258.544157 0.0018 MDMin: 107 10:30:02 -1258.544158 0.0020 MDMin: 108 10:30:02 -1258.544161 0.0019 MDMin: 109 10:30:03 -1258.544163 0.0020 MDMin: 110 10:30:03 -1258.544165 0.0019 MDMin: 111 10:30:03 -1258.544167 0.0019 MDMin: 112 10:30:04 -1258.544168 0.0019 MDMin: 113 10:30:04 -1258.544171 0.0019 MDMin: 114 10:30:04 -1258.544171 0.0019 MDMin: 115 10:30:04 -1258.544174 0.0015 MDMin: 116 10:30:05 -1258.544174 0.0022 MDMin: 117 10:30:05 -1258.544179 0.0017 MDMin: 118 10:30:05 -1258.544178 0.0021 MDMin: 119 10:30:05 -1258.544182 0.0017 MDMin: 120 10:30:06 -1258.544182 0.0020 MDMin: 121 10:30:06 -1258.544185 0.0018 MDMin: 122 10:30:06 -1258.544185 0.0020 MDMin: 123 10:30:07 -1258.544187 0.0018 MDMin: 124 10:30:07 -1258.544188 0.0019 MDMin: 125 10:30:07 -1258.544189 0.0018 MDMin: 126 10:30:07 -1258.544191 0.0019 MDMin: 127 10:30:08 -1258.544192 0.0018 MDMin: 128 10:30:08 -1258.544194 0.0019 MDMin: 129 10:30:08 -1258.544194 0.0018 MDMin: 130 10:30:09 -1258.544196 0.0015 MDMin: 131 10:30:09 -1258.544195 0.0022 MDMin: 132 10:30:09 -1258.544199 0.0016 MDMin: 133 10:30:09 -1258.544198 0.0020 MDMin: 134 10:30:10 -1258.544201 0.0017 MDMin: 135 10:30:10 -1258.544201 0.0020 MDMin: 136 10:30:10 -1258.544203 0.0017 MDMin: 137 10:30:11 -1258.544203 0.0019 MDMin: 138 10:30:11 -1258.544205 0.0017 MDMin: 139 10:30:11 -1258.544205 0.0019 MDMin: 140 10:30:11 -1258.544206 0.0018 MDMin: 141 10:30:12 -1258.544207 0.0019 MDMin: 142 10:30:12 -1258.544208 0.0018 MDMin: 143 10:30:12 -1258.544209 0.0019 MDMin: 144 10:30:13 -1258.544209 0.0018 MDMin: 145 10:30:13 -1258.544211 0.0015 MDMin: 146 10:30:13 -1258.544210 0.0021 MDMin: 147 10:30:13 -1258.544213 0.0018 MDMin: 148 10:30:14 -1258.544212 0.0020 MDMin: 149 10:30:14 -1258.544215 0.0016 MDMin: 150 10:30:14 -1258.544215 0.0021 MDMin: 151 10:30:15 -1258.544217 0.0016 MDMin: 152 10:30:15 -1258.544217 0.0020 MDMin: 153 10:30:15 -1258.544219 0.0017 MDMin: 154 10:30:15 -1258.544219 0.0019 MDMin: 155 10:30:16 -1258.544220 0.0017 MDMin: 156 10:30:16 -1258.544220 0.0019 MDMin: 157 10:30:16 -1258.544221 0.0017 MDMin: 158 10:30:16 -1258.544222 0.0019 MDMin: 159 10:30:17 -1258.544222 0.0017 MDMin: 160 10:30:17 -1258.544223 0.0018 MDMin: 161 10:30:17 -1258.544223 0.0017 MDMin: 162 10:30:18 -1258.544224 0.0015 MDMin: 163 10:30:18 -1258.544223 0.0021 MDMin: 164 10:30:18 -1258.544226 0.0018 MDMin: 165 10:30:18 -1258.544224 0.0019 MDMin: 166 10:30:19 -1258.544226 0.0016 MDMin: 167 10:30:19 -1258.544227 0.0020 MDMin: 168 10:30:19 -1258.544228 0.0016 MDMin: 169 10:30:20 -1258.544228 0.0019 MDMin: 170 10:30:20 -1258.544229 0.0016 MDMin: 171 10:30:20 -1258.544230 0.0019 MDMin: 172 10:30:20 -1258.544230 0.0017 MDMin: 173 10:30:21 -1258.544231 0.0019 MDMin: 174 10:30:21 -1258.544231 0.0017 MDMin: 175 10:30:21 -1258.544231 0.0018 MDMin: 176 10:30:22 -1258.544231 0.0017 MDMin: 177 10:30:22 -1258.544232 0.0015 MDMin: 178 10:30:22 -1258.544231 0.0020 MDMin: 179 10:30:22 -1258.544233 0.0018 MDMin: 180 10:30:23 -1258.544232 0.0019 MDMin: 181 10:30:23 -1258.544234 0.0016 MDMin: 182 10:30:23 -1258.544234 0.0020 MDMin: 183 10:30:23 -1258.544235 0.0016 MDMin: 184 10:30:24 -1258.544235 0.0019 MDMin: 185 10:30:24 -1258.544236 0.0016 MDMin: 186 10:30:24 -1258.544236 0.0019 MDMin: 187 10:30:25 -1258.544236 0.0016 MDMin: 188 10:30:25 -1258.544237 0.0019 MDMin: 189 10:30:25 -1258.544237 0.0016 MDMin: 190 10:30:25 -1258.544237 0.0018 MDMin: 191 10:30:26 -1258.544237 0.0017 MDMin: 192 10:30:26 -1258.544238 0.0018 MDMin: 193 10:30:26 -1258.544238 0.0017 MDMin: 194 10:30:27 -1258.544239 0.0015 MDMin: 195 10:30:27 -1258.544237 0.0020 MDMin: 196 10:30:27 -1258.544239 0.0018 MDMin: 197 10:30:27 -1258.544238 0.0018 MDMin: 198 10:30:28 -1258.544240 0.0016 MDMin: 199 10:30:28 -1258.544239 0.0020 MDMin: 200 10:30:28 -1258.544241 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1258.538147 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0665070605791698 Migration Energy: 0.7953464042520864 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.79846201276888, 1.0667851889331814] [6, 0.7962800649082737, 1.0665802989732356] [7, 0.7953464042520864, 1.0665070605791698] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.79846201276888, 0.7962800649082737] Fitting Results: (array([0.79328288, 0.64739112]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7962800649082737, 0.7953464042520864] Fitting Results: (array([0.79375845, 0.54466969]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.79846201276888, 0.7962800649082737, 0.7953464042520864] Fitting Results: (array([0.79349608, 0.61757479]), array([8.7720052e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0667851889331814, 1.0665802989732356] Fitting Results: (array([1.06629886, 0.06079153]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0665802989732356, 1.0665070605791698] Fitting Results: (array([1.0663825 , 0.04272509]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0667851889331814, 1.0665802989732356, 1.0665070605791698] Fitting Results: (array([1.06633635, 0.05554749]), array([2.71345019e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7937584459706968, 0.0002623688147818104] Vacancy Formation Energy: [1.066382497641231, 4.6144899029876285e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.7937584459706968 "source-unit" "eV" "source-std-uncert-value" 0.0002623688147818104 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-c" { "source-value" 6.4437910244318335 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.066382497641231 "source-unit" "eV" "source-std-uncert-value" 4.6144899029876285e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "host-c" { "source-value" 6.4437910244318335 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.6800000005438096 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.94600000474602 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.4437910244318335 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]